
 B-2-OCTYLGLUCOSIDE

 48 48  0  0  0  0  0  0  0  0999 V2000
    1.0953   -1.3838   -1.9231 C   0  0  0  0  0
    2.3228   -0.8502   -1.2027 C   0  0  0  0  0
    2.7855    0.4822   -1.7917 C   0  0  0  0  0
    4.0232    1.0078   -1.0632 C   0  0  0  0  0
    4.4980    2.3401   -1.6477 C   0  0  0  0  0
    5.7374    2.8506   -0.9118 C   0  0  0  0  0
    6.2274    4.1789   -1.4838 C   0  0  0  0  0
    7.4896    4.6575   -0.7730 C   0  0  0  0  0
    7.8968    5.8890   -1.3634 O   0  0  0  0  0
    9.0813    6.4548   -0.7685 C   0  0  0  0  0
    9.2846    7.8297   -1.4152 C   0  0  0  0  0
   10.5375    8.5037   -0.8550 C   0  0  0  0  0
   11.7660    7.6003   -1.0057 C   0  0  0  0  0
   11.5230    6.2954   -0.4490 O   0  0  0  0  0
   10.3708    5.6183   -0.9442 C   0  0  0  0  0
   10.5653    5.2467   -2.2950 O   0  0  0  0  0
   12.3261    7.5491   -2.4411 C   0  0  0  0  0
   13.4202    6.6292   -2.5292 O   0  0  0  0  0
   10.7317    9.7721   -1.4806 O   0  0  0  0  0
    8.1537    8.6789   -1.1388 O   0  0  0  0  0
    0.2607   -0.6785   -1.8529 H   0  0  0  0  0
    1.3082   -1.5607   -2.9825 H   0  0  0  0  0
    0.7768   -2.3320   -1.4781 H   0  0  0  0  0
    3.1294   -1.5891   -1.2727 H   0  0  0  0  0
    2.0890   -0.7257   -0.1387 H   0  0  0  0  0
    3.0117    0.3550   -2.8571 H   0  0  0  0  0
    1.9755    1.2182   -1.7183 H   0  0  0  0  0
    4.8308    0.2689   -1.1335 H   0  0  0  0  0
    3.7950    1.1360    0.0019 H   0  0  0  0  0
    3.6937    3.0822   -1.5759 H   0  0  0  0  0
    4.7280    2.2131   -2.7125 H   0  0  0  0  0
    6.5373    2.1038   -0.9839 H   0  0  0  0  0
    5.5072    2.9747    0.1535 H   0  0  0  0  0
    5.4457    4.9444   -1.3981 H   0  0  0  0  0
    6.4334    4.0781   -2.5571 H   0  0  0  0  0
    8.2760    3.9052   -0.8889 H   0  0  0  0  0
    7.2922    4.8114    0.2937 H   0  0  0  0  0
    8.8830    6.6083    0.3006 H   0  0  0  0  0
    9.3317    7.7538   -2.5081 H   0  0  0  0  0
   10.3748    8.7038    0.2116 H   0  0  0  0  0
   12.5694    8.0234   -0.3893 H   0  0  0  0  0
   10.2802    4.6911   -0.3707 H   0  0  0  0  0
   11.4253    4.7871   -2.3095 H   0  0  0  0  0
   12.6902    8.5342   -2.7523 H   0  0  0  0  0
   11.5787    7.2360   -3.1727 H   0  0  0  0  0
   14.0666    6.8894   -1.8500 H   0  0  0  0  0
    9.8482   10.1954   -1.4739 H   0  0  0  0  0
    7.3746    8.1424   -1.3938 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
M  END

>  <Chemical Name>
B-2-OCTYLGLUCOSIDE

>  <PubChem CID>
445463

>  <Formula>
C14H28O6

>  <Molecular Weight>
292.372000

>  <IUPAC Name>
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-octoxyoxane-2,4,5-triol

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCOC1C(C(C(OC1O)CO)O)O

>  <Isomeric SMILES>
CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

>  <InChI Std. ID>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

>  <InChI Key>
BVHPDIWLWHHJPD-RKQHYHRCSA-N

